Compound Detail
CHEMBL185825
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NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL185825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKEGNNLTPLWIIC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.65
ALogP
5
HBA
2
HBD
82.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.96 | 6.96 | 109.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of 5-lipoxygenase activity in human whole blood assay | 15482930 |
| Histamine H1 receptor | Ki | = | 109.0 | nM | 6.96 | Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells | 15482930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15482930 | 10.1016/j.bmcl.2004.08.060 | Histamine H1 receptor | 1 |
| 15482930 | 10.1016/j.bmcl.2004.08.060 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine